REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3g6a_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG LVQPGGSLRL ScAASGFTFN SYWINWVRQA PGKGLEWVSG DATA SEQUENCE IAYDSSNTLY ADSVKGRFTI SRDNSKNTLY LQMNSLRAED TAVYYcARGL DATA SEQUENCE GAFHWDMQPD YWGQGTLVTV SSASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.965 176.000 -0.058 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.007 0.000 1.108 2 V N 2.453 122.257 119.914 -0.184 0.000 2.540 2 V HA -0.000 4.119 4.120 -0.001 0.000 0.297 2 V C 0.141 176.167 176.094 -0.112 0.000 1.024 2 V CA 0.770 62.932 62.300 -0.230 0.000 1.105 2 V CB 0.827 32.078 31.823 -0.952 0.000 0.938 2 V HN 0.732 nan 8.190 nan 0.000 0.482 3 Q N 4.681 124.502 119.800 0.035 0.000 2.347 3 Q HA 0.712 5.052 4.340 -0.001 0.000 0.271 3 Q C -1.707 174.347 176.000 0.091 0.000 1.064 3 Q CA -0.737 55.091 55.803 0.043 0.000 0.800 3 Q CB 2.035 30.786 28.738 0.021 0.000 1.304 3 Q HN 0.719 nan 8.270 nan 0.000 0.438 4 L N 3.572 124.843 121.223 0.080 0.000 2.441 4 L HA 0.565 4.904 4.340 -0.001 0.000 0.270 4 L C -1.259 175.649 176.870 0.064 0.000 0.973 4 L CA -0.874 54.010 54.840 0.073 0.000 0.842 4 L CB 2.130 44.236 42.059 0.079 0.000 1.239 4 L HN 0.380 nan 8.230 nan 0.000 0.406 5 V N 2.491 122.424 119.914 0.032 0.000 2.349 5 V HA 0.327 4.447 4.120 -0.001 0.000 0.284 5 V C -0.286 175.840 176.094 0.053 0.000 1.014 5 V CA -0.666 61.661 62.300 0.045 0.000 0.826 5 V CB 1.598 33.434 31.823 0.021 0.000 1.009 5 V HN 0.654 nan 8.190 nan 0.000 0.431 6 E N 2.833 123.094 120.200 0.103 0.000 2.283 6 E HA 0.783 5.133 4.350 -0.001 0.000 0.271 6 E C -0.029 176.648 176.600 0.128 0.000 1.031 6 E CA -0.250 56.252 56.400 0.170 0.000 0.868 6 E CB 1.658 31.528 29.700 0.282 0.000 1.094 6 E HN 0.832 nan 8.360 nan 0.000 0.401 7 S N -0.430 115.345 115.700 0.124 0.000 2.611 7 S HA 0.717 5.186 4.470 -0.001 0.000 0.268 7 S C 0.527 175.146 174.600 0.033 0.000 1.156 7 S CA -0.508 57.730 58.200 0.064 0.000 0.817 7 S CB 1.405 64.629 63.200 0.042 0.000 1.122 7 S HN 1.001 nan 8.310 nan 0.000 0.466 8 G N -0.493 108.307 108.800 0.001 0.000 2.195 8 G HA2 0.066 4.026 3.960 -0.001 0.000 0.224 8 G HA3 0.066 4.026 3.960 -0.001 0.000 0.224 8 G C 0.661 175.519 174.900 -0.071 0.000 0.990 8 G CA 0.117 45.196 45.100 -0.034 0.000 0.639 8 G HN 1.605 nan 8.290 nan 0.000 0.514 9 G N -0.157 108.609 108.800 -0.057 0.000 2.594 9 G HA2 0.718 4.678 3.960 -0.001 0.000 0.243 9 G HA3 0.718 4.678 3.960 -0.001 0.000 0.243 9 G C 0.593 175.469 174.900 -0.040 0.000 1.229 9 G CA 0.951 46.009 45.100 -0.069 0.000 0.843 9 G HN 1.666 nan 8.290 nan 0.000 0.578 10 G N -0.782 107.998 108.800 -0.035 0.000 2.325 10 G HA2 0.478 4.438 3.960 -0.001 0.000 0.295 10 G HA3 0.478 4.438 3.960 -0.001 0.000 0.295 10 G C -1.553 173.351 174.900 0.007 0.000 1.274 10 G CA -0.524 44.570 45.100 -0.011 0.000 0.857 10 G HN 1.116 nan 8.290 nan 0.000 0.499 11 L N 0.129 121.366 121.223 0.024 0.000 2.375 11 L HA 0.888 5.228 4.340 -0.001 0.000 0.271 11 L C -0.058 176.846 176.870 0.057 0.000 1.107 11 L CA -0.451 54.429 54.840 0.066 0.000 0.806 11 L CB 1.491 43.603 42.059 0.088 0.000 1.146 11 L HN 1.084 nan 8.230 nan 0.000 0.447 12 V N 3.882 123.840 119.914 0.073 0.000 3.225 12 V HA 0.403 4.523 4.120 -0.001 0.000 0.293 12 V C -1.339 174.789 176.094 0.056 0.000 1.405 12 V CA -0.679 61.647 62.300 0.042 0.000 1.038 12 V CB 2.574 34.395 31.823 -0.004 0.000 1.123 12 V HN 0.879 nan 8.190 nan 0.000 0.447 13 Q N 3.197 123.017 119.800 0.032 0.000 2.214 13 Q HA 0.470 4.809 4.340 -0.001 0.000 0.251 13 Q C -2.553 173.453 176.000 0.010 0.000 0.936 13 Q CA -1.825 53.990 55.803 0.020 0.000 0.894 13 Q CB 1.610 30.352 28.738 0.005 0.000 1.252 13 Q HN 0.508 nan 8.270 nan 0.000 0.448 14 P HA -0.076 nan 4.420 nan 0.000 0.266 14 P C 0.635 177.936 177.300 0.002 0.000 1.193 14 P CA 1.098 64.203 63.100 0.008 0.000 0.770 14 P CB 0.314 32.013 31.700 -0.001 0.000 0.836 15 G N 0.943 109.746 108.800 0.006 0.000 2.284 15 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.261 15 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.261 15 G C 0.696 175.594 174.900 -0.004 0.000 0.997 15 G CA 0.158 45.259 45.100 0.000 0.000 0.621 15 G HN 0.902 nan 8.290 nan 0.000 0.534 16 G N -0.369 108.428 108.800 -0.006 0.000 2.525 16 G HA2 0.739 4.699 3.960 -0.001 0.000 0.287 16 G HA3 0.739 4.699 3.960 -0.001 0.000 0.287 16 G C 0.241 175.122 174.900 -0.031 0.000 1.350 16 G CA 0.941 46.031 45.100 -0.017 0.000 1.039 16 G HN 1.753 nan 8.290 nan 0.000 0.513 17 S N -1.818 113.851 115.700 -0.051 0.000 2.595 17 S HA 0.802 5.272 4.470 -0.001 0.000 0.281 17 S C -1.101 173.431 174.600 -0.114 0.000 1.117 17 S CA -0.783 57.367 58.200 -0.084 0.000 0.873 17 S CB 1.959 65.113 63.200 -0.077 0.000 1.108 17 S HN 0.617 nan 8.310 nan 0.000 0.477 18 L N 0.691 121.808 121.223 -0.177 0.000 2.465 18 L HA 0.624 4.964 4.340 -0.001 0.000 0.257 18 L C -0.875 175.845 176.870 -0.249 0.000 0.988 18 L CA -0.667 54.054 54.840 -0.198 0.000 0.827 18 L CB 2.535 44.452 42.059 -0.236 0.000 1.397 18 L HN 0.900 nan 8.230 nan 0.000 0.410 19 R N 2.978 123.360 120.500 -0.196 0.000 2.437 19 R HA 0.697 5.036 4.340 -0.001 0.000 0.310 19 R C -1.630 174.566 176.300 -0.173 0.000 0.955 19 R CA -0.537 55.449 56.100 -0.189 0.000 0.851 19 R CB 1.219 31.458 30.300 -0.102 0.000 1.161 19 R HN 0.545 nan 8.270 nan 0.000 0.446 20 L N 2.624 123.684 121.223 -0.272 0.000 2.352 20 L HA 0.575 4.915 4.340 -0.001 0.000 0.269 20 L C 0.037 176.902 176.870 -0.009 0.000 1.034 20 L CA -0.780 53.917 54.840 -0.237 0.000 0.806 20 L CB 1.899 43.599 42.059 -0.597 0.000 1.244 20 L HN 0.780 nan 8.230 nan 0.000 0.447 21 S N -0.248 115.525 115.700 0.122 0.000 2.627 21 S HA 0.661 5.130 4.470 -0.001 0.000 0.283 21 S C -1.162 173.559 174.600 0.202 0.000 1.127 21 S CA -0.839 57.431 58.200 0.115 0.000 0.863 21 S CB 2.011 65.200 63.200 -0.018 0.000 1.121 21 S HN 0.732 nan 8.310 nan 0.000 0.479 22 c N 1.729 120.342 118.600 0.021 0.000 2.505 22 c HA 0.823 5.392 4.570 -0.001 0.000 0.342 22 c C -0.123 173.866 174.090 -0.169 0.000 1.121 22 c CA 0.074 56.383 56.329 -0.034 0.000 1.306 22 c CB -0.102 42.305 42.510 -0.171 0.000 1.897 22 c HN 1.272 nan 8.230 nan 0.000 0.446 23 A N 4.563 127.299 122.820 -0.140 0.000 2.274 23 A HA 0.850 5.169 4.320 -0.001 0.000 0.309 23 A C 0.166 177.638 177.584 -0.186 0.000 1.226 23 A CA 0.188 52.100 52.037 -0.208 0.000 0.853 23 A CB 0.736 19.650 19.000 -0.143 0.000 1.146 23 A HN 1.793 nan 8.150 nan 0.000 0.518 24 A N 2.100 124.734 122.820 -0.310 0.000 2.311 24 A HA 0.935 5.255 4.320 -0.001 0.000 0.334 24 A C 0.245 177.674 177.584 -0.259 0.000 1.139 24 A CA 0.139 52.061 52.037 -0.191 0.000 0.830 24 A CB 0.977 19.897 19.000 -0.133 0.000 1.234 24 A HN 2.274 nan 8.150 nan 0.000 0.483 25 S N -1.234 114.367 115.700 -0.164 0.000 2.611 25 S HA 0.636 5.105 4.470 -0.001 0.000 0.268 25 S C 0.356 174.912 174.600 -0.072 0.000 1.156 25 S CA 0.300 58.390 58.200 -0.184 0.000 0.817 25 S CB 0.774 63.911 63.200 -0.106 0.000 1.122 25 S HN 2.682 nan 8.310 nan 0.000 0.466 26 G N 0.168 108.929 108.800 -0.065 0.000 2.162 26 G HA2 -0.067 3.892 3.960 -0.001 0.000 0.260 26 G HA3 -0.067 3.892 3.960 -0.001 0.000 0.260 26 G C -0.183 174.809 174.900 0.154 0.000 0.976 26 G CA 0.884 46.004 45.100 0.033 0.000 0.655 26 G HN 2.030 nan 8.290 nan 0.000 0.533 27 F N -2.673 117.257 119.950 -0.033 0.000 2.711 27 F HA 0.737 5.263 4.527 -0.001 0.000 0.313 27 F C -0.154 175.711 175.800 0.109 0.000 1.141 27 F CA -1.056 56.955 58.000 0.019 0.000 0.941 27 F CB 0.489 39.448 39.000 -0.069 0.000 1.349 27 F HN -0.013 nan 8.300 nan 0.000 0.464 28 T N 3.082 117.789 114.554 0.255 0.000 2.855 28 T HA 0.108 4.458 4.350 -0.001 0.000 0.290 28 T C 0.639 175.489 174.700 0.250 0.000 0.941 28 T CA -0.008 62.183 62.100 0.152 0.000 1.030 28 T CB -0.414 68.544 68.868 0.151 0.000 0.935 28 T HN 0.590 nan 8.240 nan 0.000 0.564 29 F N 4.247 124.055 119.950 -0.237 0.000 2.095 29 F HA -0.186 4.341 4.527 -0.001 0.000 0.298 29 F C 1.833 177.714 175.800 0.136 0.000 1.104 29 F CA 1.551 59.445 58.000 -0.178 0.000 1.232 29 F CB -0.248 38.534 39.000 -0.364 0.000 0.987 29 F HN 0.387 nan 8.300 nan 0.000 0.475 30 N N 0.045 118.809 118.700 0.107 0.000 2.417 30 N HA -0.165 4.575 4.740 -0.001 0.000 0.187 30 N C 1.449 177.004 175.510 0.076 0.000 1.027 30 N CA 1.377 54.462 53.050 0.059 0.000 0.891 30 N CB -0.541 38.009 38.487 0.105 0.000 0.956 30 N HN 0.448 nan 8.380 nan 0.000 0.442 31 S N -2.081 113.631 115.700 0.021 0.000 2.602 31 S HA 0.249 4.719 4.470 -0.001 0.000 0.240 31 S C -0.257 174.090 174.600 -0.422 0.000 0.992 31 S CA -0.626 57.449 58.200 -0.209 0.000 0.971 31 S CB -0.091 62.921 63.200 -0.313 0.000 0.855 31 S HN 0.118 nan 8.310 nan 0.000 0.481 32 Y N 0.400 120.662 120.300 -0.062 0.000 2.512 32 Y HA 0.449 4.998 4.550 -0.001 0.000 0.348 32 Y C -0.284 175.581 175.900 -0.059 0.000 0.990 32 Y CA -1.465 56.603 58.100 -0.053 0.000 1.033 32 Y CB 0.815 39.270 38.460 -0.008 0.000 1.259 32 Y HN 0.356 nan 8.280 nan 0.000 0.461 33 W N 5.904 127.200 121.300 -0.008 0.000 2.210 33 W HA 0.316 4.976 4.660 -0.001 0.000 0.330 33 W C -1.596 174.892 176.519 -0.052 0.000 1.334 33 W CA 0.139 57.452 57.345 -0.054 0.000 1.227 33 W CB 0.496 29.910 29.460 -0.075 0.000 1.178 33 W HN 0.327 nan 8.180 nan 0.000 0.560 34 I N 6.258 126.643 120.570 -0.309 0.000 2.569 34 I HA 0.318 4.488 4.170 -0.001 0.000 0.296 34 I C -0.142 175.856 176.117 -0.199 0.000 1.028 34 I CA -1.041 60.150 61.300 -0.182 0.000 1.082 34 I CB 1.509 39.389 38.000 -0.201 0.000 1.264 34 I HN 0.351 nan 8.210 nan 0.000 0.429 35 N N 3.243 121.904 118.700 -0.065 0.000 2.362 35 N HA 0.452 5.192 4.740 -0.001 0.000 0.299 35 N C -1.562 173.816 175.510 -0.221 0.000 1.170 35 N CA -0.383 52.706 53.050 0.065 0.000 0.825 35 N CB 2.322 40.974 38.487 0.276 0.000 1.299 35 N HN 0.472 nan 8.380 nan 0.000 0.502 36 W N 0.543 121.881 121.300 0.064 0.000 2.478 36 W HA 0.562 5.222 4.660 -0.001 0.000 0.318 36 W C -0.379 176.179 176.519 0.066 0.000 1.062 36 W CA -0.542 56.861 57.345 0.096 0.000 1.210 36 W CB 1.298 30.838 29.460 0.133 0.000 1.325 36 W HN -0.039 nan 8.180 nan 0.000 0.496 37 V N 4.057 124.203 119.914 0.386 0.000 2.789 37 V HA 0.611 4.731 4.120 -0.001 0.000 0.311 37 V C -0.270 176.041 176.094 0.361 0.000 1.073 37 V CA -1.380 61.129 62.300 0.348 0.000 0.921 37 V CB 1.938 33.982 31.823 0.367 0.000 1.009 37 V HN 0.596 nan 8.190 nan 0.000 0.426 38 R N 2.721 123.316 120.500 0.159 0.000 2.854 38 R HA 0.828 5.167 4.340 -0.001 0.000 0.271 38 R C -1.071 175.275 176.300 0.077 0.000 0.996 38 R CA -0.937 55.080 56.100 -0.138 0.000 0.961 38 R CB 2.320 32.156 30.300 -0.773 0.000 1.182 38 R HN 0.643 nan 8.270 nan 0.000 0.479 39 Q N 1.552 121.383 119.800 0.051 0.000 2.303 39 Q HA 0.454 4.793 4.340 -0.001 0.000 0.267 39 Q C -1.301 174.733 176.000 0.056 0.000 1.011 39 Q CA -0.557 55.320 55.803 0.123 0.000 0.740 39 Q CB 2.169 31.066 28.738 0.266 0.000 1.250 39 Q HN 0.844 nan 8.270 nan 0.000 0.458 40 A N 4.882 127.733 122.820 0.052 0.000 2.445 40 A HA 0.472 4.791 4.320 -0.001 0.000 0.242 40 A C -2.307 175.319 177.584 0.070 0.000 1.075 40 A CA -1.035 51.039 52.037 0.061 0.000 0.777 40 A CB -0.138 18.898 19.000 0.061 0.000 1.013 40 A HN 0.559 nan 8.150 nan 0.000 0.493 41 P HA 0.187 nan 4.420 nan 0.000 0.262 41 P C 1.008 178.349 177.300 0.069 0.000 1.182 41 P CA 1.824 64.971 63.100 0.077 0.000 0.761 41 P CB 0.450 32.202 31.700 0.087 0.000 0.795 42 G N 1.371 110.210 108.800 0.064 0.000 2.212 42 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.267 42 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.267 42 G C 0.265 175.195 174.900 0.050 0.000 1.002 42 G CA 0.668 45.800 45.100 0.054 0.000 0.729 42 G HN 0.744 nan 8.290 nan 0.000 0.517 43 K N -0.144 120.290 120.400 0.056 0.000 2.303 43 K HA 0.709 5.028 4.320 -0.001 0.000 0.233 43 K C 1.109 177.743 176.600 0.056 0.000 1.046 43 K CA -0.077 56.242 56.287 0.054 0.000 0.895 43 K CB 0.996 33.529 32.500 0.056 0.000 1.220 43 K HN 0.273 nan 8.250 nan 0.000 0.470 44 G N 0.473 109.307 108.800 0.057 0.000 2.508 44 G HA2 0.343 4.302 3.960 -0.001 0.000 0.278 44 G HA3 0.343 4.302 3.960 -0.001 0.000 0.278 44 G C -0.507 174.447 174.900 0.089 0.000 1.389 44 G CA -0.885 44.250 45.100 0.059 0.000 1.050 44 G HN 0.449 nan 8.290 nan 0.000 0.522 45 L N -0.191 121.096 121.223 0.107 0.000 2.307 45 L HA 0.477 4.817 4.340 -0.001 0.000 0.282 45 L C 0.122 177.110 176.870 0.196 0.000 1.051 45 L CA -0.291 54.655 54.840 0.176 0.000 0.804 45 L CB 1.609 43.792 42.059 0.208 0.000 1.197 45 L HN 0.512 nan 8.230 nan 0.000 0.431 46 E N 2.470 122.802 120.200 0.220 0.000 2.255 46 E HA 0.117 4.467 4.350 -0.001 0.000 0.256 46 E C -1.491 175.277 176.600 0.280 0.000 0.887 46 E CA -0.769 55.763 56.400 0.220 0.000 0.782 46 E CB 1.305 31.087 29.700 0.138 0.000 1.214 46 E HN 0.495 nan 8.360 nan 0.000 0.417 47 W N 5.512 126.905 121.300 0.155 0.000 2.181 47 W HA 0.131 4.791 4.660 -0.001 0.000 0.335 47 W C -0.326 176.308 176.519 0.191 0.000 1.310 47 W CA 0.141 57.587 57.345 0.168 0.000 1.226 47 W CB 0.909 30.449 29.460 0.134 0.000 1.155 47 W HN 0.360 nan 8.180 nan 0.000 0.565 48 V N 3.539 123.090 119.914 -0.606 0.000 2.911 48 V HA 0.194 4.314 4.120 -0.001 0.000 0.237 48 V C 0.231 175.799 176.094 -0.877 0.000 1.156 48 V CA 0.922 62.953 62.300 -0.447 0.000 1.180 48 V CB 0.312 32.188 31.823 0.087 0.000 0.932 48 V HN 0.577 nan 8.190 nan 0.000 0.483 49 S N -1.706 113.376 115.700 -1.030 0.000 2.565 49 S HA 0.684 5.153 4.470 -0.001 0.000 0.274 49 S C -0.815 173.728 174.600 -0.095 0.000 1.144 49 S CA 0.125 57.979 58.200 -0.575 0.000 0.849 49 S CB 1.674 64.844 63.200 -0.050 0.000 1.103 49 S HN 0.628 nan 8.310 nan 0.000 0.455 50 G N 1.411 110.322 108.800 0.186 0.000 2.690 50 G HA2 0.745 4.704 3.960 -0.001 0.000 0.293 50 G HA3 0.745 4.704 3.960 -0.001 0.000 0.293 50 G C -1.952 172.641 174.900 -0.511 0.000 1.399 50 G CA -0.532 44.707 45.100 0.232 0.000 0.890 50 G HN 0.871 nan 8.290 nan 0.000 0.485 51 I N 0.673 120.489 120.570 -1.257 0.000 2.569 51 I HA 0.694 4.864 4.170 -0.001 0.000 0.290 51 I C 0.471 175.702 176.117 -1.478 0.000 1.088 51 I CA -0.930 59.685 61.300 -1.141 0.000 1.047 51 I CB 1.882 39.600 38.000 -0.470 0.000 1.237 51 I HN 0.827 nan 8.210 nan 0.000 0.421 52 A N 5.311 127.534 122.820 -0.995 0.000 2.386 52 A HA 0.097 4.416 4.320 -0.001 0.000 0.246 52 A C 0.563 177.981 177.584 -0.276 0.000 1.089 52 A CA 0.444 52.297 52.037 -0.308 0.000 0.790 52 A CB -0.033 19.008 19.000 0.067 0.000 1.042 52 A HN 0.951 nan 8.150 nan 0.000 0.497 53 Y N 0.291 120.435 120.300 -0.261 0.000 2.241 53 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 53 Y C 1.117 176.888 175.900 -0.214 0.000 1.166 53 Y CA 1.802 59.735 58.100 -0.278 0.000 1.203 53 Y CB -0.419 37.849 38.460 -0.320 0.000 0.977 53 Y HN 0.568 nan 8.280 nan 0.000 0.529 54 D N -1.494 118.247 120.400 -1.098 0.000 2.402 54 D HA 0.094 4.734 4.640 -0.001 0.000 0.216 54 D C 0.580 176.636 176.300 -0.408 0.000 1.128 54 D CA 0.427 53.892 54.000 -0.893 0.000 0.833 54 D CB -0.303 39.772 40.800 -1.209 0.000 0.971 54 D HN 0.265 nan 8.370 nan 0.000 0.503 55 S N -0.858 114.653 115.700 -0.315 0.000 3.521 55 S HA -0.245 4.224 4.470 -0.001 0.000 0.328 55 S C 1.340 175.866 174.600 -0.123 0.000 1.165 55 S CA 0.902 58.991 58.200 -0.186 0.000 0.941 55 S CB -2.225 60.906 63.200 -0.115 0.000 0.951 55 S HN 0.639 nan 8.310 nan 0.000 0.539 56 S N -0.058 115.568 115.700 -0.123 0.000 2.489 56 S HA 0.130 4.599 4.470 -0.001 0.000 0.228 56 S C 0.343 174.970 174.600 0.046 0.000 0.995 56 S CA 0.377 58.567 58.200 -0.018 0.000 0.934 56 S CB 0.072 63.288 63.200 0.026 0.000 0.771 56 S HN 0.739 nan 8.310 nan 0.000 0.522 57 N N -0.759 117.965 118.700 0.041 0.000 2.324 57 N HA 0.333 5.073 4.740 -0.001 0.000 0.285 57 N C -2.146 173.369 175.510 0.008 0.000 1.076 57 N CA -0.157 52.963 53.050 0.116 0.000 0.864 57 N CB 2.101 40.764 38.487 0.292 0.000 1.632 57 N HN 0.029 nan 8.380 nan 0.000 0.478 58 T N 3.000 117.578 114.554 0.041 0.000 2.916 58 T HA 0.586 4.936 4.350 -0.001 0.000 0.298 58 T C -1.395 173.297 174.700 -0.013 0.000 1.031 58 T CA -0.303 61.748 62.100 -0.081 0.000 0.993 58 T CB 0.811 69.647 68.868 -0.052 0.000 1.045 58 T HN 0.313 nan 8.240 nan 0.000 0.454 59 L N 3.812 124.990 121.223 -0.075 0.000 2.409 59 L HA 0.692 5.032 4.340 -0.001 0.000 0.262 59 L C -1.559 175.203 176.870 -0.179 0.000 0.992 59 L CA -1.001 53.921 54.840 0.138 0.000 0.817 59 L CB 2.265 44.661 42.059 0.563 0.000 1.350 59 L HN 0.646 nan 8.230 nan 0.000 0.411 60 Y N 0.244 120.706 120.300 0.271 0.000 2.524 60 Y HA 0.652 5.202 4.550 -0.001 0.000 0.347 60 Y C 0.315 176.230 175.900 0.025 0.000 1.005 60 Y CA -0.878 57.203 58.100 -0.031 0.000 1.025 60 Y CB 2.022 40.477 38.460 -0.009 0.000 1.275 60 Y HN 0.599 nan 8.280 nan 0.000 0.460 61 A N 1.364 124.166 122.820 -0.030 0.000 2.445 61 A HA 0.098 4.417 4.320 -0.001 0.000 0.242 61 A C 0.855 178.503 177.584 0.107 0.000 1.075 61 A CA -0.124 51.999 52.037 0.144 0.000 0.777 61 A CB 0.123 19.145 19.000 0.037 0.000 1.013 61 A HN 0.899 nan 8.150 nan 0.000 0.493 62 D N 1.133 121.608 120.400 0.125 0.000 2.265 62 D HA -0.122 4.518 4.640 -0.001 0.000 0.208 62 D C 1.953 178.250 176.300 -0.006 0.000 0.977 62 D CA 1.785 55.822 54.000 0.063 0.000 0.871 62 D CB 0.020 40.862 40.800 0.071 0.000 0.925 62 D HN 0.568 nan 8.370 nan 0.000 0.485 63 S N -0.430 115.258 115.700 -0.020 0.000 2.474 63 S HA -0.063 4.406 4.470 -0.001 0.000 0.235 63 S C 1.642 176.131 174.600 -0.186 0.000 0.997 63 S CA 0.521 58.679 58.200 -0.070 0.000 0.949 63 S CB 0.290 63.461 63.200 -0.049 0.000 0.766 63 S HN 0.041 nan 8.310 nan 0.000 0.517 64 V N 0.459 120.220 119.914 -0.254 0.000 3.548 64 V HA 0.293 4.412 4.120 -0.001 0.000 0.279 64 V C 0.636 176.479 176.094 -0.419 0.000 1.446 64 V CA -0.298 61.671 62.300 -0.552 0.000 1.023 64 V CB 0.199 31.613 31.823 -0.681 0.000 0.820 64 V HN 0.338 nan 8.190 nan 0.000 0.438 65 K N 0.855 121.124 120.400 -0.218 0.000 2.489 65 K HA 0.249 4.568 4.320 -0.001 0.000 0.278 65 K C 1.222 177.689 176.600 -0.222 0.000 1.000 65 K CA 1.168 57.324 56.287 -0.219 0.000 1.012 65 K CB 0.428 32.895 32.500 -0.055 0.000 0.903 65 K HN 0.404 nan 8.250 nan 0.000 0.485 66 G N 3.897 112.530 108.800 -0.278 0.000 2.225 66 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.254 66 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.254 66 G C 0.890 175.710 174.900 -0.132 0.000 0.988 66 G CA 0.533 45.528 45.100 -0.176 0.000 0.625 66 G HN 0.747 nan 8.290 nan 0.000 0.527 67 R N -1.356 119.065 120.500 -0.131 0.000 2.287 67 R HA 0.381 4.721 4.340 -0.001 0.000 0.197 67 R C 0.126 176.566 176.300 0.234 0.000 0.900 67 R CA 0.120 56.233 56.100 0.023 0.000 1.052 67 R CB 0.446 30.764 30.300 0.030 0.000 1.117 67 R HN 0.254 nan 8.270 nan 0.000 0.568 68 F N 0.858 120.687 119.950 -0.201 0.000 2.458 68 F HA 0.448 4.975 4.527 -0.001 0.000 0.330 68 F C 0.242 175.935 175.800 -0.178 0.000 1.082 68 F CA -1.185 56.728 58.000 -0.145 0.000 0.995 68 F CB 1.976 40.949 39.000 -0.046 0.000 1.170 68 F HN -0.315 nan 8.300 nan 0.000 0.478 69 T N 4.101 118.741 114.554 0.142 0.000 2.879 69 T HA 0.491 4.841 4.350 -0.001 0.000 0.290 69 T C -0.628 174.218 174.700 0.243 0.000 0.993 69 T CA -0.402 61.813 62.100 0.191 0.000 0.975 69 T CB 1.579 70.488 68.868 0.069 0.000 0.981 69 T HN 0.482 nan 8.240 nan 0.000 0.439 70 I N 3.352 124.143 120.570 0.367 0.000 2.498 70 I HA 0.718 4.888 4.170 -0.001 0.000 0.301 70 I C -0.204 176.029 176.117 0.192 0.000 0.984 70 I CA -0.032 61.419 61.300 0.252 0.000 1.204 70 I CB 0.999 39.113 38.000 0.189 0.000 1.362 70 I HN 0.828 nan 8.210 nan 0.000 0.471 71 S N 6.486 122.321 115.700 0.225 0.000 2.625 71 S HA 0.696 5.166 4.470 -0.001 0.000 0.271 71 S C -1.061 173.699 174.600 0.267 0.000 1.161 71 S CA -1.098 57.215 58.200 0.189 0.000 0.820 71 S CB 2.041 65.335 63.200 0.157 0.000 1.137 71 S HN 0.860 nan 8.310 nan 0.000 0.470 72 R N -0.158 120.474 120.500 0.221 0.000 2.808 72 R HA 0.709 5.049 4.340 -0.001 0.000 0.272 72 R C -2.177 174.285 176.300 0.270 0.000 0.995 72 R CA -0.695 55.571 56.100 0.276 0.000 0.917 72 R CB 1.599 32.027 30.300 0.215 0.000 1.217 72 R HN 0.580 nan 8.270 nan 0.000 0.471 73 D N 1.129 121.704 120.400 0.292 0.000 2.446 73 D HA 0.215 4.854 4.640 -0.001 0.000 0.251 73 D C -0.314 176.092 176.300 0.176 0.000 1.137 73 D CA -0.524 53.600 54.000 0.207 0.000 0.890 73 D CB 1.195 42.126 40.800 0.217 0.000 1.071 73 D HN 0.507 nan 8.370 nan 0.000 0.528 74 N N 0.716 119.533 118.700 0.195 0.000 2.381 74 N HA -0.140 4.599 4.740 -0.001 0.000 0.182 74 N C 1.707 177.286 175.510 0.115 0.000 1.025 74 N CA 0.768 53.962 53.050 0.241 0.000 0.888 74 N CB 0.153 38.737 38.487 0.162 0.000 0.965 74 N HN 0.450 nan 8.380 nan 0.000 0.438 75 S N -0.505 115.230 115.700 0.058 0.000 2.489 75 S HA 0.096 4.566 4.470 -0.001 0.000 0.228 75 S C 1.255 175.840 174.600 -0.025 0.000 0.995 75 S CA 0.541 58.752 58.200 0.018 0.000 0.934 75 S CB 0.151 63.362 63.200 0.019 0.000 0.771 75 S HN 0.151 nan 8.310 nan 0.000 0.522 76 K N 0.542 120.909 120.400 -0.053 0.000 2.402 76 K HA 0.248 4.567 4.320 -0.001 0.000 0.204 76 K C -0.532 175.909 176.600 -0.266 0.000 1.056 76 K CA -0.193 56.029 56.287 -0.108 0.000 1.069 76 K CB 0.216 32.687 32.500 -0.049 0.000 0.888 76 K HN 0.162 nan 8.250 nan 0.000 0.546 77 N N 1.843 120.299 118.700 -0.407 0.000 2.738 77 N HA -0.121 4.619 4.740 -0.001 0.000 0.249 77 N C -1.234 173.554 175.510 -1.203 0.000 1.047 77 N CA 1.198 53.641 53.050 -1.013 0.000 0.707 77 N CB -1.368 36.712 38.487 -0.678 0.000 0.937 77 N HN 0.144 nan 8.380 nan 0.000 0.545 78 T N 0.158 114.217 114.554 -0.825 0.000 2.893 78 T HA 0.671 5.020 4.350 -0.001 0.000 0.293 78 T C -0.301 174.179 174.700 -0.367 0.000 1.027 78 T CA -0.608 61.151 62.100 -0.569 0.000 0.988 78 T CB 2.436 71.045 68.868 -0.431 0.000 1.043 78 T HN 0.184 nan 8.240 nan 0.000 0.461 79 L N 2.782 123.796 121.223 -0.349 0.000 2.362 79 L HA 0.758 5.098 4.340 -0.001 0.000 0.271 79 L C -1.872 174.871 176.870 -0.212 0.000 1.002 79 L CA -0.571 54.231 54.840 -0.063 0.000 0.818 79 L CB 1.261 43.364 42.059 0.074 0.000 1.298 79 L HN 0.642 nan 8.230 nan 0.000 0.420 80 Y N 4.129 124.628 120.300 0.331 0.000 2.524 80 Y HA 0.701 5.251 4.550 -0.001 0.000 0.344 80 Y C -0.936 175.082 175.900 0.196 0.000 1.012 80 Y CA -0.800 57.446 58.100 0.243 0.000 1.068 80 Y CB 2.032 40.546 38.460 0.090 0.000 1.249 80 Y HN 0.472 nan 8.280 nan 0.000 0.468 81 L N 2.911 124.111 121.223 -0.038 0.000 2.406 81 L HA 0.478 4.817 4.340 -0.001 0.000 0.270 81 L C -1.043 175.607 176.870 -0.367 0.000 0.982 81 L CA -0.693 53.911 54.840 -0.394 0.000 0.843 81 L CB 1.509 42.836 42.059 -1.220 0.000 1.225 81 L HN 0.663 nan 8.230 nan 0.000 0.412 82 Q N 5.129 124.798 119.800 -0.220 0.000 2.349 82 Q HA 0.520 4.859 4.340 -0.001 0.000 0.254 82 Q C -1.334 174.451 176.000 -0.357 0.000 0.980 82 Q CA 0.329 55.993 55.803 -0.232 0.000 0.924 82 Q CB 0.904 29.573 28.738 -0.116 0.000 1.209 82 Q HN 0.670 nan 8.270 nan 0.000 0.445 83 M N 4.293 123.580 119.600 -0.521 0.000 2.066 83 M HA 0.434 4.914 4.480 -0.001 0.000 0.340 83 M C -0.721 175.424 176.300 -0.259 0.000 1.053 83 M CA -0.603 54.266 55.300 -0.718 0.000 0.983 83 M CB 1.082 33.009 32.600 -1.122 0.000 1.520 83 M HN 0.513 nan 8.290 nan 0.000 0.428 84 N N 0.500 119.176 118.700 -0.040 0.000 2.471 84 N HA 0.411 5.150 4.740 -0.001 0.000 0.288 84 N C -0.187 175.361 175.510 0.063 0.000 1.220 84 N CA -0.433 52.616 53.050 -0.002 0.000 0.893 84 N CB 1.604 40.089 38.487 -0.004 0.000 1.256 84 N HN 0.638 nan 8.380 nan 0.000 0.534 85 S N -0.425 115.292 115.700 0.028 0.000 3.491 85 S HA -0.188 4.281 4.470 -0.001 0.000 0.371 85 S C 0.332 174.970 174.600 0.063 0.000 0.980 85 S CA 0.159 58.379 58.200 0.034 0.000 1.204 85 S CB -1.721 61.492 63.200 0.022 0.000 0.915 85 S HN 0.389 nan 8.310 nan 0.000 0.482 86 L N 0.714 121.974 121.223 0.061 0.000 2.506 86 L HA 0.146 4.486 4.340 -0.001 0.000 0.281 86 L C 1.148 178.057 176.870 0.065 0.000 1.228 86 L CA 0.677 55.569 54.840 0.087 0.000 0.850 86 L CB 0.249 42.332 42.059 0.040 0.000 1.110 86 L HN 0.367 nan 8.230 nan 0.000 0.496 87 R N 1.302 121.851 120.500 0.082 0.000 2.854 87 R HA 0.487 4.826 4.340 -0.001 0.000 0.271 87 R C 0.682 177.023 176.300 0.068 0.000 0.996 87 R CA -0.343 55.791 56.100 0.057 0.000 0.961 87 R CB 1.420 31.747 30.300 0.045 0.000 1.182 87 R HN 0.707 nan 8.270 nan 0.000 0.479 88 A N 1.520 124.368 122.820 0.047 0.000 1.908 88 A HA -0.198 4.122 4.320 -0.001 0.000 0.218 88 A C 1.616 179.241 177.584 0.069 0.000 1.181 88 A CA 1.836 53.903 52.037 0.050 0.000 0.627 88 A CB -0.507 18.506 19.000 0.022 0.000 0.818 88 A HN 0.858 nan 8.150 nan 0.000 0.445 89 E N 0.215 120.452 120.200 0.061 0.000 2.515 89 E HA -0.166 4.184 4.350 -0.001 0.000 0.201 89 E C -0.107 176.555 176.600 0.104 0.000 1.071 89 E CA 1.063 57.504 56.400 0.068 0.000 0.880 89 E CB -0.450 29.277 29.700 0.046 0.000 0.828 89 E HN 0.552 nan 8.360 nan 0.000 0.540 90 D N 1.316 121.804 120.400 0.146 0.000 2.340 90 D HA 0.001 4.641 4.640 -0.001 0.000 0.220 90 D C -0.096 176.382 176.300 0.296 0.000 1.039 90 D CA 0.330 54.482 54.000 0.253 0.000 0.866 90 D CB 0.072 41.065 40.800 0.322 0.000 0.913 90 D HN 0.053 nan 8.370 nan 0.000 0.523 91 T N 1.493 116.166 114.554 0.199 0.000 2.829 91 T HA 0.408 4.757 4.350 -0.001 0.000 0.293 91 T C 0.218 175.034 174.700 0.192 0.000 0.970 91 T CA 0.111 62.328 62.100 0.195 0.000 1.168 91 T CB 0.735 69.687 68.868 0.141 0.000 0.911 91 T HN 0.164 nan 8.240 nan 0.000 0.535 92 A N 3.122 126.085 122.820 0.239 0.000 2.549 92 A HA 0.547 4.867 4.320 -0.001 0.000 0.291 92 A C -0.925 176.741 177.584 0.136 0.000 1.034 92 A CA -0.845 51.254 52.037 0.105 0.000 0.655 92 A CB 0.689 19.628 19.000 -0.101 0.000 1.299 92 A HN 0.558 nan 8.150 nan 0.000 0.427 93 V N 1.311 121.235 119.914 0.018 0.000 2.508 93 V HA 0.289 4.409 4.120 -0.001 0.000 0.281 93 V C -0.866 175.131 176.094 -0.161 0.000 1.041 93 V CA 0.393 62.662 62.300 -0.052 0.000 1.016 93 V CB 0.187 31.884 31.823 -0.211 0.000 0.984 93 V HN 0.631 nan 8.190 nan 0.000 0.478 94 Y N 4.738 124.991 120.300 -0.080 0.000 2.353 94 Y HA 0.495 5.045 4.550 -0.001 0.000 0.340 94 Y C -0.122 175.869 175.900 0.151 0.000 0.972 94 Y CA -0.492 57.674 58.100 0.111 0.000 1.157 94 Y CB 0.844 39.375 38.460 0.118 0.000 1.157 94 Y HN 0.527 nan 8.280 nan 0.000 0.495 95 Y N 1.712 122.303 120.300 0.486 0.000 2.361 95 Y HA 0.388 4.938 4.550 -0.001 0.000 0.332 95 Y C 0.259 176.276 175.900 0.195 0.000 1.101 95 Y CA -0.798 57.532 58.100 0.383 0.000 1.137 95 Y CB 1.183 39.924 38.460 0.469 0.000 1.207 95 Y HN 0.576 nan 8.280 nan 0.000 0.463 96 c N 3.432 122.061 118.600 0.048 0.000 2.388 96 c HA 0.870 5.439 4.570 -0.001 0.000 0.362 96 c C -0.087 173.864 174.090 -0.231 0.000 1.266 96 c CA -0.359 55.684 56.329 -0.477 0.000 2.028 96 c CB -1.371 40.803 42.510 -0.561 0.000 2.440 96 c HN 0.841 nan 8.230 nan 0.000 0.547 97 A N 6.579 129.185 122.820 -0.358 0.000 2.414 97 A HA 0.587 4.906 4.320 -0.001 0.000 0.286 97 A C -0.326 177.051 177.584 -0.345 0.000 1.073 97 A CA -0.547 51.206 52.037 -0.474 0.000 0.727 97 A CB 0.552 18.925 19.000 -1.046 0.000 1.215 97 A HN 0.985 nan 8.150 nan 0.000 0.430 98 R N 1.794 122.124 120.500 -0.282 0.000 2.570 98 R HA 0.289 4.628 4.340 -0.001 0.000 0.277 98 R C 0.852 177.047 176.300 -0.174 0.000 1.039 98 R CA 0.845 56.795 56.100 -0.248 0.000 1.065 98 R CB 0.522 30.533 30.300 -0.481 0.000 0.964 98 R HN 0.901 nan 8.270 nan 0.000 0.428 99 G N 2.603 111.403 108.800 0.001 0.000 2.651 99 G HA2 0.102 4.061 3.960 -0.001 0.000 0.260 99 G HA3 0.102 4.061 3.960 -0.001 0.000 0.260 99 G C 0.941 175.863 174.900 0.036 0.000 1.216 99 G CA -0.656 44.473 45.100 0.049 0.000 0.913 99 G HN 0.658 nan 8.290 nan 0.000 0.535 100 L N 0.156 121.388 121.223 0.015 0.000 2.093 100 L HA 0.167 4.506 4.340 -0.001 0.000 0.208 100 L C 1.812 178.791 176.870 0.182 0.000 1.085 100 L CA 1.409 56.288 54.840 0.064 0.000 0.755 100 L CB -0.393 41.676 42.059 0.016 0.000 0.904 100 L HN 0.678 nan 8.230 nan 0.000 0.435 101 G N -2.626 106.245 108.800 0.118 0.000 3.107 101 G HA2 0.500 4.459 3.960 -0.001 0.000 0.233 101 G HA3 0.500 4.459 3.960 -0.001 0.000 0.233 101 G C 0.070 174.930 174.900 -0.066 0.000 1.168 101 G CA 0.283 45.381 45.100 -0.004 0.000 0.801 101 G HN -0.045 nan 8.290 nan 0.000 0.605 102 A N -1.439 121.219 122.820 -0.269 0.000 2.140 102 A HA 0.705 5.025 4.320 -0.001 0.000 0.209 102 A C 0.141 177.503 177.584 -0.370 0.000 1.181 102 A CA 0.471 52.245 52.037 -0.439 0.000 0.824 102 A CB 0.045 18.430 19.000 -1.025 0.000 0.879 102 A HN 0.264 nan 8.150 nan 0.000 0.480 103 F N -1.291 118.454 119.950 -0.342 0.000 2.594 103 F HA 0.432 4.959 4.527 -0.001 0.000 0.335 103 F C 1.641 176.829 175.800 -1.020 0.000 1.058 103 F CA -0.472 57.138 58.000 -0.649 0.000 0.981 103 F CB 0.875 38.891 39.000 -1.640 0.000 1.289 103 F HN 0.352 nan 8.300 nan 0.000 0.490 104 H N -1.349 117.284 119.070 -0.727 0.000 2.352 104 H HA -0.235 4.320 4.556 -0.001 0.000 0.299 104 H C 1.544 176.419 175.328 -0.754 0.000 1.097 104 H CA 2.059 57.432 56.048 -1.125 0.000 1.311 104 H CB -0.976 28.491 29.762 -0.492 0.000 1.377 104 H HN 0.700 nan 8.280 nan 0.000 0.504 105 W N 1.477 122.343 121.300 -0.722 0.000 2.525 105 W HA 0.052 4.712 4.660 -0.001 0.000 0.259 105 W C 0.279 176.600 176.519 -0.331 0.000 1.253 105 W CA 0.445 57.526 57.345 -0.439 0.000 1.262 105 W CB -0.136 29.072 29.460 -0.420 0.000 1.122 105 W HN 0.107 nan 8.180 nan 0.000 0.607 106 D N 1.521 121.675 120.400 -0.410 0.000 2.358 106 D HA 0.023 4.662 4.640 -0.001 0.000 0.224 106 D C 1.931 178.021 176.300 -0.349 0.000 1.123 106 D CA 0.474 54.342 54.000 -0.221 0.000 0.833 106 D CB -0.346 40.338 40.800 -0.192 0.000 0.946 106 D HN 0.506 nan 8.370 nan 0.000 0.505 107 M N -0.978 118.273 119.600 -0.581 0.000 2.619 107 M HA 0.051 4.531 4.480 -0.001 0.000 0.251 107 M C 0.367 176.464 176.300 -0.339 0.000 1.106 107 M CA 0.344 55.198 55.300 -0.743 0.000 1.086 107 M CB -0.046 31.829 32.600 -1.208 0.000 1.465 107 M HN -0.270 nan 8.290 nan 0.000 0.506 108 Q N 3.049 122.702 119.800 -0.245 0.000 2.286 108 Q HA 0.162 4.501 4.340 -0.001 0.000 0.290 108 Q C -2.231 173.695 176.000 -0.123 0.000 1.049 108 Q CA -1.582 54.130 55.803 -0.152 0.000 0.923 108 Q CB -0.277 28.402 28.738 -0.098 0.000 1.183 108 Q HN 0.184 nan 8.270 nan 0.000 0.383 109 P HA -0.105 nan 4.420 nan 0.000 0.268 109 P C -0.505 176.714 177.300 -0.135 0.000 1.204 109 P CA 0.242 63.178 63.100 -0.273 0.000 0.768 109 P CB 0.655 31.971 31.700 -0.640 0.000 0.842 110 D N 1.534 121.831 120.400 -0.173 0.000 2.725 110 D HA -0.023 4.616 4.640 -0.001 0.000 0.269 110 D C -0.206 175.970 176.300 -0.207 0.000 1.018 110 D CA 0.996 54.895 54.000 -0.168 0.000 0.956 110 D CB -0.647 40.029 40.800 -0.207 0.000 1.141 110 D HN 0.281 nan 8.370 nan 0.000 0.478 111 Y N -0.667 119.554 120.300 -0.132 0.000 2.387 111 Y HA 0.469 5.018 4.550 -0.001 0.000 0.336 111 Y C -0.651 175.228 175.900 -0.035 0.000 1.067 111 Y CA -0.923 57.163 58.100 -0.023 0.000 1.114 111 Y CB 1.396 39.752 38.460 -0.173 0.000 1.208 111 Y HN -0.121 nan 8.280 nan 0.000 0.458 112 W N 0.943 122.279 121.300 0.060 0.000 2.844 112 W HA 0.681 5.340 4.660 -0.001 0.000 0.340 112 W C 0.319 176.892 176.519 0.090 0.000 1.093 112 W CA -1.458 55.901 57.345 0.023 0.000 1.212 112 W CB 1.064 30.453 29.460 -0.119 0.000 1.422 112 W HN 0.682 nan 8.180 nan 0.000 0.515 113 G N 0.695 109.711 108.800 0.361 0.000 2.553 113 G HA2 0.150 4.110 3.960 -0.001 0.000 0.278 113 G HA3 0.150 4.110 3.960 -0.001 0.000 0.278 113 G C 0.376 175.519 174.900 0.405 0.000 1.349 113 G CA -0.217 45.063 45.100 0.301 0.000 1.037 113 G HN 0.422 nan 8.290 nan 0.000 0.508 114 Q N -0.520 119.459 119.800 0.299 0.000 2.398 114 Q HA 0.225 4.565 4.340 -0.001 0.000 0.204 114 Q C 1.251 177.408 176.000 0.261 0.000 0.932 114 Q CA 0.868 56.847 55.803 0.294 0.000 0.916 114 Q CB 0.324 29.163 28.738 0.169 0.000 1.024 114 Q HN 1.129 nan 8.270 nan 0.000 0.504 115 G N 0.410 109.327 108.800 0.195 0.000 2.663 115 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.686 115 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.686 115 G C -0.837 174.081 174.900 0.029 0.000 1.288 115 G CA -0.207 44.880 45.100 -0.021 0.000 0.836 115 G HN 0.096 nan 8.290 nan 0.000 0.584 116 T N -0.356 114.236 114.554 0.063 0.000 2.861 116 T HA 0.578 4.928 4.350 -0.001 0.000 0.287 116 T C -0.322 174.425 174.700 0.078 0.000 1.003 116 T CA -0.347 61.797 62.100 0.074 0.000 0.977 116 T CB 1.212 70.138 68.868 0.097 0.000 0.996 116 T HN 1.518 nan 8.240 nan 0.000 0.448 117 L N 6.266 127.522 121.223 0.055 0.000 2.319 117 L HA 0.665 5.004 4.340 -0.001 0.000 0.280 117 L C -0.924 175.989 176.870 0.071 0.000 1.099 117 L CA 0.075 54.961 54.840 0.076 0.000 0.828 117 L CB 0.815 42.907 42.059 0.055 0.000 1.150 117 L HN 0.452 nan 8.230 nan 0.000 0.442 118 V N 4.677 124.664 119.914 0.123 0.000 2.378 118 V HA 0.442 4.562 4.120 -0.001 0.000 0.288 118 V C -0.086 176.078 176.094 0.116 0.000 1.016 118 V CA -0.439 61.898 62.300 0.063 0.000 0.840 118 V CB 1.654 33.453 31.823 -0.039 0.000 0.994 118 V HN 0.858 nan 8.190 nan 0.000 0.431 119 T N 4.848 119.458 114.554 0.094 0.000 2.772 119 T HA 0.501 4.851 4.350 -0.001 0.000 0.288 119 T C -0.326 174.453 174.700 0.132 0.000 0.994 119 T CA -0.322 61.858 62.100 0.133 0.000 0.951 119 T CB 1.393 70.350 68.868 0.147 0.000 0.933 119 T HN 0.309 nan 8.240 nan 0.000 0.447 120 V N 3.478 123.470 119.914 0.129 0.000 2.328 120 V HA 0.717 4.837 4.120 -0.001 0.000 0.278 120 V C 0.054 176.209 176.094 0.101 0.000 1.021 120 V CA -0.485 61.876 62.300 0.102 0.000 0.838 120 V CB 1.234 33.107 31.823 0.083 0.000 0.999 120 V HN 0.885 nan 8.190 nan 0.000 0.447 121 S N 2.699 118.459 115.700 0.101 0.000 2.536 121 S HA 0.392 4.861 4.470 -0.001 0.000 0.271 121 S C 0.743 175.291 174.600 -0.085 0.000 1.134 121 S CA 0.091 58.301 58.200 0.017 0.000 0.897 121 S CB 2.172 65.413 63.200 0.068 0.000 1.094 121 S HN 0.892 nan 8.310 nan 0.000 0.473 122 S N 2.682 118.297 115.700 -0.142 0.000 2.593 122 S HA 0.387 4.856 4.470 -0.001 0.000 0.217 122 S C 0.862 175.305 174.600 -0.262 0.000 0.966 122 S CA 0.139 58.247 58.200 -0.153 0.000 0.914 122 S CB -0.324 62.817 63.200 -0.098 0.000 0.776 122 S HN 1.105 nan 8.310 nan 0.000 0.523 123 A N 2.030 124.542 122.820 -0.513 0.000 2.498 123 A HA 0.534 4.854 4.320 -0.001 0.000 0.239 123 A C 0.585 177.856 177.584 -0.522 0.000 1.068 123 A CA -0.384 51.251 52.037 -0.671 0.000 0.766 123 A CB 0.065 18.313 19.000 -1.252 0.000 1.003 123 A HN 0.477 nan 8.150 nan 0.000 0.497 124 S N 0.889 116.453 115.700 -0.227 0.000 2.632 124 S HA 0.417 4.887 4.470 -0.001 0.000 0.271 124 S C 0.370 175.054 174.600 0.140 0.000 1.260 124 S CA -0.566 57.617 58.200 -0.028 0.000 1.010 124 S CB 0.886 64.089 63.200 0.005 0.000 0.965 124 S HN 0.744 nan 8.310 nan 0.000 0.534 125 T N 2.896 117.603 114.554 0.254 0.000 2.902 125 T HA 0.202 4.552 4.350 -0.001 0.000 0.301 125 T C 0.027 174.891 174.700 0.272 0.000 1.012 125 T CA 0.333 62.643 62.100 0.349 0.000 1.151 125 T CB -0.120 68.888 68.868 0.233 0.000 0.946 125 T HN 0.473 nan 8.240 nan 0.000 0.542 126 K N 1.564 122.175 120.400 0.350 0.000 2.565 126 K HA 0.459 4.779 4.320 -0.001 0.000 0.251 126 K C -0.062 176.700 176.600 0.270 0.000 0.956 126 K CA -0.634 55.803 56.287 0.250 0.000 0.809 126 K CB 1.646 34.260 32.500 0.190 0.000 1.267 126 K HN 0.769 nan 8.250 nan 0.000 0.438 127 G N 3.786 112.710 108.800 0.207 0.000 2.503 127 G HA2 0.321 4.280 3.960 -0.001 0.000 0.257 127 G HA3 0.321 4.280 3.960 -0.001 0.000 0.257 127 G C -2.369 172.551 174.900 0.034 0.000 1.214 127 G CA -0.862 44.321 45.100 0.137 0.000 0.839 127 G HN 0.360 nan 8.290 nan 0.000 0.559 128 P HA 0.185 nan 4.420 nan 0.000 0.274 128 P C -0.302 176.946 177.300 -0.086 0.000 1.237 128 P CA -0.311 62.776 63.100 -0.022 0.000 0.793 128 P CB 1.206 32.841 31.700 -0.109 0.000 0.977 129 S N 0.284 115.915 115.700 -0.115 0.000 2.525 129 S HA 0.356 4.825 4.470 -0.001 0.000 0.278 129 S C -0.045 174.233 174.600 -0.538 0.000 1.234 129 S CA -0.576 57.416 58.200 -0.347 0.000 1.058 129 S CB 0.591 63.581 63.200 -0.351 0.000 0.983 129 S HN 0.193 nan 8.310 nan 0.000 0.495 130 V N 4.481 124.018 119.914 -0.629 0.000 2.384 130 V HA 0.515 4.634 4.120 -0.001 0.000 0.287 130 V C -0.845 174.890 176.094 -0.599 0.000 1.020 130 V CA -0.548 61.476 62.300 -0.460 0.000 0.850 130 V CB 0.375 32.044 31.823 -0.258 0.000 0.987 130 V HN 0.769 nan 8.190 nan 0.000 0.436 131 F N 5.538 125.492 119.950 0.006 0.000 2.522 131 F HA 0.655 5.181 4.527 -0.001 0.000 0.324 131 F C -2.231 173.586 175.800 0.029 0.000 1.077 131 F CA -2.695 55.314 58.000 0.017 0.000 0.944 131 F CB 2.303 41.314 39.000 0.020 0.000 1.175 131 F HN 0.303 nan 8.300 nan 0.000 0.468 132 P HA 0.286 nan 4.420 nan 0.000 0.282 132 P C -0.994 176.403 177.300 0.162 0.000 1.249 132 P CA -0.317 62.889 63.100 0.177 0.000 0.806 132 P CB 1.102 32.892 31.700 0.151 0.000 0.984 133 L N 1.765 123.080 121.223 0.154 0.000 2.335 133 L HA 0.500 4.840 4.340 -0.001 0.000 0.268 133 L C 0.704 177.628 176.870 0.091 0.000 1.037 133 L CA -0.904 54.000 54.840 0.106 0.000 0.895 133 L CB 0.728 42.845 42.059 0.096 0.000 1.266 133 L HN 0.371 nan 8.230 nan 0.000 0.439 134 A N 5.161 128.025 122.820 0.074 0.000 2.483 134 A HA 0.464 4.783 4.320 -0.001 0.000 0.238 134 A C -2.078 175.528 177.584 0.037 0.000 1.070 134 A CA -0.795 51.282 52.037 0.065 0.000 0.770 134 A CB -0.351 18.683 19.000 0.057 0.000 1.008 134 A HN 0.424 nan 8.150 nan 0.000 0.497 135 P HA 0.173 nan 4.420 nan 0.000 0.271 135 P C 0.064 177.369 177.300 0.009 0.000 1.216 135 P CA 0.102 63.203 63.100 0.002 0.000 0.771 135 P CB 1.672 33.367 31.700 -0.010 0.000 0.864 136 S N 1.446 117.146 115.700 0.001 0.000 4.355 136 S HA 0.461 4.930 4.470 -0.001 0.000 0.201 136 S C -0.148 174.452 174.600 0.000 0.000 1.044 136 S CA -0.243 57.959 58.200 0.003 0.000 1.777 136 S CB 0.184 63.385 63.200 0.001 0.000 0.797 136 S HN 0.510 nan 8.310 nan 0.000 0.774 137 S N 0.564 116.263 115.700 -0.002 0.000 2.561 137 S HA 0.583 5.053 4.470 -0.001 0.000 0.303 137 S C -0.102 174.495 174.600 -0.005 0.000 1.110 137 S CA -0.659 57.540 58.200 -0.003 0.000 1.034 137 S CB 1.924 65.124 63.200 -0.000 0.000 1.010 137 S HN 0.572 nan 8.310 nan 0.000 0.482 138 K N 1.366 121.763 120.400 -0.006 0.000 3.105 138 K HA 0.240 4.559 4.320 -0.001 0.000 0.209 138 K C 1.088 177.685 176.600 -0.005 0.000 1.828 138 K CA 0.147 56.430 56.287 -0.007 0.000 1.382 138 K CB 0.021 32.515 32.500 -0.010 0.000 2.153 138 K HN 0.471 nan 8.250 nan 0.000 0.588 139 S N -0.476 115.220 115.700 -0.007 0.000 2.755 139 S HA 0.251 4.720 4.470 -0.001 0.000 0.165 139 S C 0.273 174.871 174.600 -0.004 0.000 0.723 139 S CA 0.574 58.771 58.200 -0.006 0.000 0.867 139 S CB 0.883 64.079 63.200 -0.008 0.000 0.740 139 S HN 0.389 nan 8.310 nan 0.000 0.568 140 T N 0.409 114.960 114.554 -0.004 0.000 2.631 140 T HA 0.234 4.583 4.350 -0.001 0.000 0.294 140 T C -1.802 172.898 174.700 -0.000 0.000 1.881 140 T CA -0.276 61.823 62.100 -0.001 0.000 0.964 140 T CB -0.023 68.845 68.868 -0.000 0.000 1.962 140 T HN 0.452 nan 8.240 nan 0.000 0.496 141 S N 0.740 116.442 115.700 0.003 0.000 2.546 141 S HA 0.433 4.903 4.470 -0.001 0.000 0.290 141 S C 1.563 176.166 174.600 0.004 0.000 1.290 141 S CA 0.644 58.847 58.200 0.005 0.000 1.069 141 S CB 0.234 63.437 63.200 0.006 0.000 0.846 141 S HN 2.290 nan 8.310 nan 0.000 0.495 142 G N 2.090 110.893 108.800 0.005 0.000 2.189 142 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.267 142 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.267 142 G C 0.516 175.417 174.900 0.001 0.000 0.975 142 G CA 0.266 45.369 45.100 0.004 0.000 0.644 142 G HN 1.311 nan 8.290 nan 0.000 0.537 143 G N -0.952 107.847 108.800 -0.001 0.000 2.736 143 G HA2 0.788 4.748 3.960 -0.001 0.000 0.229 143 G HA3 0.788 4.748 3.960 -0.001 0.000 0.229 143 G C 0.311 175.205 174.900 -0.010 0.000 1.380 143 G CA 0.745 45.842 45.100 -0.005 0.000 1.040 143 G HN 1.239 nan 8.290 nan 0.000 0.568 144 T N -2.986 111.558 114.554 -0.017 0.000 2.950 144 T HA 0.760 5.109 4.350 -0.001 0.000 0.288 144 T C -0.311 174.367 174.700 -0.037 0.000 1.035 144 T CA -0.155 61.928 62.100 -0.030 0.000 1.028 144 T CB 1.873 70.720 68.868 -0.035 0.000 1.109 144 T HN 1.338 nan 8.240 nan 0.000 0.514 145 A N 0.290 123.074 122.820 -0.060 0.000 2.515 145 A HA 0.915 5.234 4.320 -0.001 0.000 0.296 145 A C -0.695 176.823 177.584 -0.109 0.000 1.094 145 A CA -0.945 51.051 52.037 -0.068 0.000 0.718 145 A CB 1.374 20.338 19.000 -0.060 0.000 1.307 145 A HN 1.495 nan 8.150 nan 0.000 0.408 146 A N 0.829 123.593 122.820 -0.093 0.000 2.331 146 A HA 0.771 5.091 4.320 -0.001 0.000 0.320 146 A C -0.665 176.854 177.584 -0.109 0.000 1.138 146 A CA -0.396 51.576 52.037 -0.109 0.000 0.790 146 A CB 0.327 19.295 19.000 -0.054 0.000 1.206 146 A HN 1.994 nan 8.150 nan 0.000 0.470 147 L N 0.166 121.291 121.223 -0.165 0.000 2.359 147 L HA 1.095 5.434 4.340 -0.001 0.000 0.256 147 L C 0.043 176.875 176.870 -0.063 0.000 1.026 147 L CA -0.213 54.569 54.840 -0.096 0.000 0.828 147 L CB 1.607 43.592 42.059 -0.123 0.000 1.406 147 L HN 1.033 nan 8.230 nan 0.000 0.413 148 G N -1.246 107.635 108.800 0.134 0.000 2.706 148 G HA2 0.616 4.575 3.960 -0.001 0.000 0.307 148 G HA3 0.616 4.575 3.960 -0.001 0.000 0.307 148 G C -1.957 173.219 174.900 0.460 0.000 1.307 148 G CA -0.538 44.775 45.100 0.354 0.000 0.790 148 G HN 0.794 nan 8.290 nan 0.000 0.503 149 c N -0.516 118.315 118.600 0.385 0.000 2.547 149 c HA 0.708 5.277 4.570 -0.001 0.000 0.313 149 c C -0.689 173.483 174.090 0.136 0.000 1.191 149 c CA -0.569 55.862 56.329 0.170 0.000 1.474 149 c CB 0.879 43.363 42.510 -0.043 0.000 2.081 149 c HN 0.769 nan 8.230 nan 0.000 0.476 150 L N 4.762 126.066 121.223 0.134 0.000 2.265 150 L HA 0.697 5.036 4.340 -0.001 0.000 0.289 150 L C -0.661 176.277 176.870 0.114 0.000 1.033 150 L CA 0.185 55.114 54.840 0.148 0.000 0.814 150 L CB 1.091 43.282 42.059 0.220 0.000 1.203 150 L HN 0.481 nan 8.230 nan 0.000 0.423 151 V N 5.809 125.781 119.914 0.097 0.000 2.294 151 V HA 0.397 4.516 4.120 -0.001 0.000 0.272 151 V C 0.212 176.413 176.094 0.178 0.000 1.027 151 V CA -0.620 61.716 62.300 0.061 0.000 0.823 151 V CB 0.654 32.473 31.823 -0.006 0.000 1.030 151 V HN 0.706 nan 8.190 nan 0.000 0.457 152 K N 3.124 123.616 120.400 0.152 0.000 2.185 152 K HA 0.393 4.713 4.320 -0.001 0.000 0.269 152 K C -0.754 175.955 176.600 0.181 0.000 0.987 152 K CA -0.451 55.953 56.287 0.194 0.000 0.865 152 K CB 0.716 33.378 32.500 0.269 0.000 1.090 152 K HN 0.680 nan 8.250 nan 0.000 0.450 153 D N 2.272 122.756 120.400 0.141 0.000 3.026 153 D HA -0.201 4.439 4.640 -0.001 0.000 0.248 153 D C -1.291 175.088 176.300 0.133 0.000 1.100 153 D CA 1.121 55.168 54.000 0.079 0.000 0.855 153 D CB -1.221 39.629 40.800 0.084 0.000 1.011 153 D HN 0.495 nan 8.370 nan 0.000 0.423 154 Y N -1.054 119.288 120.300 0.069 0.000 2.633 154 Y HA 0.849 5.399 4.550 -0.001 0.000 0.339 154 Y C -0.923 175.136 175.900 0.265 0.000 1.045 154 Y CA -1.736 56.368 58.100 0.008 0.000 1.098 154 Y CB 1.620 39.873 38.460 -0.344 0.000 1.296 154 Y HN 0.028 nan 8.280 nan 0.000 0.494 155 F N 2.205 122.314 119.950 0.265 0.000 2.690 155 F HA 0.599 5.125 4.527 -0.001 0.000 0.311 155 F C -3.114 172.942 175.800 0.427 0.000 1.111 155 F CA -1.893 56.303 58.000 0.328 0.000 1.003 155 F CB 2.127 41.240 39.000 0.189 0.000 1.283 155 F HN 0.450 nan 8.300 nan 0.000 0.442 156 P HA 0.202 nan 4.420 nan 0.000 0.282 156 P C -0.826 176.406 177.300 -0.114 0.000 1.287 156 P CA -0.183 62.413 63.100 -0.841 0.000 0.792 156 P CB 0.899 32.118 31.700 -0.801 0.000 1.163 157 E N 0.287 120.280 120.200 -0.345 0.000 2.425 157 E HA 0.123 4.472 4.350 -0.001 0.000 0.258 157 E C -1.725 174.823 176.600 -0.086 0.000 1.151 157 E CA -0.623 55.647 56.400 -0.216 0.000 0.958 157 E CB -0.523 28.935 29.700 -0.402 0.000 0.968 157 E HN 0.448 nan 8.360 nan 0.000 0.451 158 P HA 0.355 nan 4.420 nan 0.000 0.288 158 P C -0.890 176.403 177.300 -0.012 0.000 1.297 158 P CA -0.610 62.469 63.100 -0.034 0.000 0.864 158 P CB 1.295 32.964 31.700 -0.053 0.000 1.237 159 V N -0.275 119.562 119.914 -0.127 0.000 2.769 159 V HA 0.467 4.586 4.120 -0.001 0.000 0.312 159 V C -0.134 175.880 176.094 -0.133 0.000 1.061 159 V CA -0.261 61.903 62.300 -0.228 0.000 0.931 159 V CB 2.257 33.683 31.823 -0.662 0.000 1.010 159 V HN 0.624 nan 8.190 nan 0.000 0.433 160 T N 3.556 118.043 114.554 -0.111 0.000 2.823 160 T HA 0.659 5.008 4.350 -0.001 0.000 0.279 160 T C -0.815 173.827 174.700 -0.096 0.000 0.998 160 T CA -0.345 61.710 62.100 -0.076 0.000 0.994 160 T CB 1.608 70.443 68.868 -0.056 0.000 0.960 160 T HN 0.369 nan 8.240 nan 0.000 0.448 161 V N 3.368 123.240 119.914 -0.070 0.000 2.487 161 V HA 0.706 4.825 4.120 -0.001 0.000 0.298 161 V C 0.106 176.154 176.094 -0.077 0.000 1.028 161 V CA -0.746 61.486 62.300 -0.114 0.000 0.860 161 V CB 1.676 33.445 31.823 -0.091 0.000 0.991 161 V HN 1.063 nan 8.190 nan 0.000 0.427 162 S N 3.088 118.703 115.700 -0.141 0.000 2.751 162 S HA 0.817 5.287 4.470 -0.001 0.000 0.310 162 S C -1.606 172.867 174.600 -0.211 0.000 1.128 162 S CA -0.773 57.398 58.200 -0.049 0.000 0.931 162 S CB 1.892 65.097 63.200 0.009 0.000 1.177 162 S HN 0.510 nan 8.310 nan 0.000 0.530 163 W N 0.659 121.985 121.300 0.043 0.000 2.656 163 W HA 0.525 5.185 4.660 -0.000 0.000 0.327 163 W C -0.372 176.186 176.519 0.066 0.000 1.041 163 W CA -0.270 57.116 57.345 0.067 0.000 1.229 163 W CB 0.935 30.447 29.460 0.087 0.000 1.397 163 W HN 0.815 nan 8.180 nan 0.000 0.479 164 N N 2.113 120.968 118.700 0.258 0.000 2.705 164 N HA -0.242 4.497 4.740 -0.001 0.000 0.255 164 N C 0.259 175.826 175.510 0.095 0.000 1.008 164 N CA 1.677 54.821 53.050 0.157 0.000 0.742 164 N CB -1.613 36.980 38.487 0.175 0.000 0.906 164 N HN 0.555 nan 8.380 nan 0.000 0.541 165 S N -3.036 112.695 115.700 0.052 0.000 3.476 165 S HA -0.184 4.286 4.470 -0.001 0.000 0.309 165 S C 1.419 176.042 174.600 0.039 0.000 1.222 165 S CA 1.890 60.106 58.200 0.027 0.000 0.922 165 S CB -1.462 61.748 63.200 0.016 0.000 1.023 165 S HN 1.665 nan 8.310 nan 0.000 0.591 166 G N -0.383 108.460 108.800 0.070 0.000 2.232 166 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.226 166 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.226 166 G C 0.905 175.853 174.900 0.080 0.000 0.996 166 G CA 0.875 46.018 45.100 0.071 0.000 0.626 166 G HN 1.653 nan 8.290 nan 0.000 0.509 167 A N -0.788 122.081 122.820 0.082 0.000 2.019 167 A HA 0.476 4.796 4.320 -0.001 0.000 0.219 167 A C 1.173 178.814 177.584 0.096 0.000 1.164 167 A CA 1.799 53.881 52.037 0.075 0.000 0.644 167 A CB -0.011 19.027 19.000 0.063 0.000 0.805 167 A HN 1.256 nan 8.150 nan 0.000 0.449 168 L N 0.452 121.762 121.223 0.144 0.000 2.298 168 L HA 0.482 4.822 4.340 -0.001 0.000 0.284 168 L C 0.873 177.827 176.870 0.141 0.000 1.013 168 L CA 0.821 55.748 54.840 0.144 0.000 0.824 168 L CB 1.634 43.815 42.059 0.202 0.000 1.221 168 L HN 0.279 nan 8.230 nan 0.000 0.418 169 T N -1.153 113.450 114.554 0.082 0.000 2.980 169 T HA 0.168 4.517 4.350 -0.001 0.000 0.252 169 T C 0.770 175.485 174.700 0.025 0.000 0.962 169 T CA 0.372 62.515 62.100 0.071 0.000 0.932 169 T CB -0.040 68.863 68.868 0.058 0.000 1.188 169 T HN 0.460 nan 8.240 nan 0.000 0.500 170 S N 0.735 116.441 115.700 0.010 0.000 2.549 170 S HA 0.466 4.935 4.470 -0.001 0.000 0.279 170 S C 1.607 176.181 174.600 -0.044 0.000 1.321 170 S CA 0.710 58.902 58.200 -0.015 0.000 1.054 170 S CB -0.178 63.017 63.200 -0.008 0.000 0.899 170 S HN 1.447 nan 8.310 nan 0.000 0.497 171 G N 2.694 111.459 108.800 -0.057 0.000 2.179 171 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.260 171 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.260 171 G C 0.044 174.880 174.900 -0.106 0.000 0.977 171 G CA 0.135 45.183 45.100 -0.086 0.000 0.641 171 G HN 1.059 nan 8.290 nan 0.000 0.533 172 V N 1.849 121.719 119.914 -0.075 0.000 2.461 172 V HA 0.556 4.675 4.120 -0.001 0.000 0.275 172 V C 0.209 176.344 176.094 0.068 0.000 1.047 172 V CA -0.620 61.661 62.300 -0.032 0.000 0.955 172 V CB 1.470 33.326 31.823 0.054 0.000 0.988 172 V HN 0.408 nan 8.190 nan 0.000 0.471 173 H N 3.032 122.107 119.070 0.009 0.000 2.708 173 H HA 0.467 5.022 4.556 -0.001 0.000 0.320 173 H C -0.497 174.890 175.328 0.099 0.000 0.991 173 H CA -0.510 55.521 56.048 -0.028 0.000 1.243 173 H CB 1.421 31.133 29.762 -0.084 0.000 1.446 173 H HN 0.619 nan 8.280 nan 0.000 0.502 174 T N 6.473 121.230 114.554 0.338 0.000 2.767 174 T HA 0.313 4.662 4.350 -0.001 0.000 0.284 174 T C 0.018 174.832 174.700 0.190 0.000 0.973 174 T CA -0.296 61.978 62.100 0.290 0.000 0.996 174 T CB 0.092 69.095 68.868 0.225 0.000 0.927 174 T HN 0.286 nan 8.240 nan 0.000 0.456 175 F N 3.636 123.608 119.950 0.036 0.000 2.385 175 F HA 0.392 4.918 4.527 -0.001 0.000 0.336 175 F C -1.669 174.169 175.800 0.064 0.000 1.100 175 F CA -2.402 55.596 58.000 -0.005 0.000 1.116 175 F CB 0.726 39.675 39.000 -0.083 0.000 1.166 175 F HN 0.357 nan 8.300 nan 0.000 0.511 176 P HA 0.032 nan 4.420 nan 0.000 0.266 176 P C -0.936 176.484 177.300 0.200 0.000 1.193 176 P CA -0.104 63.099 63.100 0.171 0.000 0.770 176 P CB 0.434 32.217 31.700 0.138 0.000 0.836 177 A N 2.665 125.600 122.820 0.192 0.000 2.386 177 A HA 0.358 4.678 4.320 -0.001 0.000 0.248 177 A C -0.180 177.537 177.584 0.223 0.000 1.082 177 A CA -0.356 51.821 52.037 0.233 0.000 0.789 177 A CB 0.093 19.255 19.000 0.269 0.000 1.025 177 A HN 0.377 nan 8.150 nan 0.000 0.490 178 V N 2.304 122.328 119.914 0.183 0.000 2.465 178 V HA 0.246 4.365 4.120 -0.001 0.000 0.279 178 V C -0.014 176.131 176.094 0.084 0.000 1.045 178 V CA -0.569 61.803 62.300 0.120 0.000 0.938 178 V CB 1.039 32.901 31.823 0.064 0.000 0.986 178 V HN 0.725 nan 8.190 nan 0.000 0.467 179 L N 5.779 127.004 121.223 0.002 0.000 2.295 179 L HA 0.390 4.729 4.340 -0.001 0.000 0.288 179 L C 0.300 177.066 176.870 -0.173 0.000 1.079 179 L CA 0.438 55.126 54.840 -0.253 0.000 0.830 179 L CB 0.508 42.402 42.059 -0.276 0.000 1.200 179 L HN 0.761 nan 8.230 nan 0.000 0.438 180 Q N 2.160 121.847 119.800 -0.188 0.000 2.308 180 Q HA 0.265 4.604 4.340 -0.001 0.000 0.207 180 Q C 1.226 177.158 176.000 -0.113 0.000 1.035 180 Q CA -0.076 55.660 55.803 -0.112 0.000 1.008 180 Q CB 0.562 29.248 28.738 -0.087 0.000 1.168 180 Q HN 0.708 nan 8.270 nan 0.000 0.565 181 S N 0.241 115.895 115.700 -0.076 0.000 2.402 181 S HA -0.160 4.309 4.470 -0.001 0.000 0.229 181 S C 1.880 176.432 174.600 -0.080 0.000 1.021 181 S CA 1.185 59.344 58.200 -0.067 0.000 0.974 181 S CB -0.307 62.866 63.200 -0.046 0.000 0.800 181 S HN 0.746 nan 8.310 nan 0.000 0.484 182 S N 1.273 116.924 115.700 -0.082 0.000 2.488 182 S HA 0.027 4.496 4.470 -0.001 0.000 0.246 182 S C 1.718 176.239 174.600 -0.131 0.000 0.992 182 S CA 1.029 59.175 58.200 -0.090 0.000 0.963 182 S CB -0.979 62.176 63.200 -0.075 0.000 0.754 182 S HN 0.922 nan 8.310 nan 0.000 0.519 183 G N 0.281 108.985 108.800 -0.159 0.000 2.162 183 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.260 183 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.260 183 G C -0.091 174.659 174.900 -0.249 0.000 0.976 183 G CA 0.486 45.459 45.100 -0.212 0.000 0.655 183 G HN 0.581 nan 8.290 nan 0.000 0.533 184 L N -0.471 120.625 121.223 -0.211 0.000 2.334 184 L HA 0.696 5.035 4.340 -0.001 0.000 0.275 184 L C 0.481 177.173 176.870 -0.297 0.000 1.036 184 L CA -1.456 53.292 54.840 -0.154 0.000 0.807 184 L CB 1.010 43.029 42.059 -0.067 0.000 1.231 184 L HN 0.091 nan 8.230 nan 0.000 0.438 185 Y N 0.044 120.128 120.300 -0.359 0.000 2.432 185 Y HA 0.493 5.043 4.550 -0.001 0.000 0.322 185 Y C 0.380 175.980 175.900 -0.499 0.000 1.246 185 Y CA -0.329 57.453 58.100 -0.530 0.000 1.268 185 Y CB 1.860 39.752 38.460 -0.946 0.000 1.276 185 Y HN 0.431 nan 8.280 nan 0.000 0.499 186 S N 1.415 117.119 115.700 0.007 0.000 2.546 186 S HA 0.779 5.249 4.470 -0.001 0.000 0.274 186 S C -1.637 173.112 174.600 0.248 0.000 1.121 186 S CA -0.733 57.565 58.200 0.164 0.000 0.887 186 S CB 1.624 64.887 63.200 0.106 0.000 1.094 186 S HN 0.522 nan 8.310 nan 0.000 0.474 187 L N -0.636 120.757 121.223 0.282 0.000 2.510 187 L HA 0.988 5.327 4.340 -0.001 0.000 0.252 187 L C -0.671 176.289 176.870 0.151 0.000 1.091 187 L CA -0.555 54.412 54.840 0.211 0.000 0.888 187 L CB 1.307 43.511 42.059 0.242 0.000 1.507 187 L HN 0.473 nan 8.230 nan 0.000 0.407 188 S N -0.461 115.322 115.700 0.138 0.000 2.569 188 S HA 0.828 5.298 4.470 -0.001 0.000 0.280 188 S C -1.201 173.535 174.600 0.226 0.000 1.111 188 S CA -0.582 57.685 58.200 0.112 0.000 0.887 188 S CB 1.735 64.909 63.200 -0.043 0.000 1.095 188 S HN 0.874 nan 8.310 nan 0.000 0.476 189 S N 1.622 117.486 115.700 0.272 0.000 2.571 189 S HA 0.739 5.208 4.470 -0.001 0.000 0.284 189 S C -1.030 173.851 174.600 0.468 0.000 1.128 189 S CA -0.601 57.850 58.200 0.419 0.000 0.970 189 S CB 0.703 64.180 63.200 0.461 0.000 1.039 189 S HN 0.787 nan 8.310 nan 0.000 0.485 190 V N 2.498 122.621 119.914 0.348 0.000 2.680 190 V HA 0.942 5.061 4.120 -0.001 0.000 0.309 190 V C -0.400 175.628 176.094 -0.110 0.000 1.052 190 V CA -0.779 61.599 62.300 0.130 0.000 0.908 190 V CB 1.353 33.245 31.823 0.114 0.000 1.001 190 V HN 0.667 nan 8.190 nan 0.000 0.431 191 V N 3.833 123.460 119.914 -0.478 0.000 2.604 191 V HA 0.816 4.936 4.120 -0.001 0.000 0.305 191 V C 0.284 176.136 176.094 -0.404 0.000 1.043 191 V CA 0.525 62.470 62.300 -0.590 0.000 0.888 191 V CB 2.338 33.487 31.823 -1.123 0.000 0.995 191 V HN 1.409 nan 8.190 nan 0.000 0.429 192 T N 4.637 119.031 114.554 -0.266 0.000 2.829 192 T HA 0.776 5.125 4.350 -0.001 0.000 0.282 192 T C -0.503 174.068 174.700 -0.214 0.000 0.990 192 T CA 0.022 62.002 62.100 -0.200 0.000 1.028 192 T CB 1.240 70.047 68.868 -0.101 0.000 0.951 192 T HN 1.610 nan 8.240 nan 0.000 0.460 193 V N -0.005 119.785 119.914 -0.207 0.000 3.181 193 V HA 0.824 4.943 4.120 -0.001 0.000 0.308 193 V C -3.247 172.797 176.094 -0.083 0.000 1.214 193 V CA -3.179 59.019 62.300 -0.170 0.000 1.053 193 V CB 1.456 33.086 31.823 -0.321 0.000 1.069 193 V HN 0.670 nan 8.190 nan 0.000 0.441 194 P HA 0.291 nan 4.420 nan 0.000 0.267 194 P C 0.761 178.066 177.300 0.008 0.000 1.205 194 P CA 0.352 63.452 63.100 0.001 0.000 0.765 194 P CB 1.027 32.743 31.700 0.026 0.000 0.828 195 S N 2.006 117.706 115.700 -0.001 0.000 2.383 195 S HA -0.176 4.293 4.470 -0.001 0.000 0.229 195 S C 1.888 176.505 174.600 0.028 0.000 1.030 195 S CA 1.990 60.195 58.200 0.007 0.000 1.002 195 S CB -0.805 62.396 63.200 0.002 0.000 0.829 195 S HN 0.697 nan 8.310 nan 0.000 0.467 196 S N 1.030 116.747 115.700 0.028 0.000 2.447 196 S HA 0.021 4.491 4.470 -0.001 0.000 0.233 196 S C 1.686 176.314 174.600 0.047 0.000 1.006 196 S CA 1.031 59.250 58.200 0.032 0.000 0.957 196 S CB -0.386 62.828 63.200 0.023 0.000 0.773 196 S HN 0.300 nan 8.310 nan 0.000 0.507 197 S N 1.051 116.793 115.700 0.070 0.000 2.515 197 S HA 0.296 4.765 4.470 -0.001 0.000 0.231 197 S C 0.568 175.254 174.600 0.143 0.000 0.987 197 S CA 0.021 58.286 58.200 0.108 0.000 0.936 197 S CB -0.502 62.803 63.200 0.175 0.000 0.766 197 S HN 0.493 nan 8.310 nan 0.000 0.528 198 L N 0.955 122.253 121.223 0.126 0.000 2.416 198 L HA 0.294 4.634 4.340 -0.001 0.000 0.272 198 L C 1.575 178.502 176.870 0.095 0.000 1.161 198 L CA 0.061 54.988 54.840 0.145 0.000 0.845 198 L CB 0.078 42.195 42.059 0.096 0.000 1.119 198 L HN 0.328 nan 8.230 nan 0.000 0.464 199 G N 1.527 110.384 108.800 0.094 0.000 2.200 199 G HA2 -0.370 3.589 3.960 -0.001 0.000 0.268 199 G HA3 -0.370 3.589 3.960 -0.001 0.000 0.268 199 G C 0.778 175.692 174.900 0.024 0.000 0.986 199 G CA 1.007 46.137 45.100 0.050 0.000 0.677 199 G HN 0.793 nan 8.290 nan 0.000 0.532 200 T N -3.915 110.649 114.554 0.017 0.000 2.978 200 T HA 0.381 4.731 4.350 -0.001 0.000 0.248 200 T C 0.871 175.541 174.700 -0.051 0.000 1.018 200 T CA 0.524 62.619 62.100 -0.009 0.000 1.026 200 T CB 0.470 69.336 68.868 -0.002 0.000 1.032 200 T HN 0.378 nan 8.240 nan 0.000 0.485 201 Q N 2.171 121.919 119.800 -0.087 0.000 2.235 201 Q HA 0.494 4.834 4.340 -0.001 0.000 0.256 201 Q C -0.439 175.309 176.000 -0.419 0.000 0.951 201 Q CA -0.317 55.332 55.803 -0.258 0.000 0.890 201 Q CB 1.974 30.516 28.738 -0.327 0.000 1.279 201 Q HN 0.455 nan 8.270 nan 0.000 0.444 202 T N -0.497 113.787 114.554 -0.449 0.000 2.895 202 T HA 0.599 4.948 4.350 -0.001 0.000 0.283 202 T C -1.102 173.286 174.700 -0.520 0.000 1.014 202 T CA -0.373 61.514 62.100 -0.356 0.000 1.037 202 T CB 0.455 69.254 68.868 -0.116 0.000 1.006 202 T HN 0.425 nan 8.240 nan 0.000 0.468 203 Y N 2.612 122.991 120.300 0.132 0.000 2.327 203 Y HA 0.599 5.149 4.550 -0.001 0.000 0.325 203 Y C -0.293 175.781 175.900 0.289 0.000 0.999 203 Y CA -1.077 57.168 58.100 0.242 0.000 1.195 203 Y CB 1.510 40.100 38.460 0.215 0.000 1.132 203 Y HN 0.569 nan 8.280 nan 0.000 0.455 204 I N 4.018 124.820 120.570 0.386 0.000 2.418 204 I HA 0.383 4.553 4.170 -0.001 0.000 0.287 204 I C -0.356 175.741 176.117 -0.033 0.000 1.008 204 I CA -0.793 60.597 61.300 0.149 0.000 1.104 204 I CB 1.204 39.243 38.000 0.066 0.000 1.264 204 I HN 0.683 nan 8.210 nan 0.000 0.438 205 c N 3.411 121.776 118.600 -0.392 0.000 2.388 205 c HA 0.614 5.183 4.570 -0.001 0.000 0.362 205 c C -0.186 173.635 174.090 -0.449 0.000 1.266 205 c CA -0.740 55.056 56.329 -0.888 0.000 2.028 205 c CB -0.322 41.301 42.510 -1.479 0.000 2.440 205 c HN 0.826 nan 8.230 nan 0.000 0.547 206 N N 1.951 120.413 118.700 -0.397 0.000 2.417 206 N HA 0.592 5.331 4.740 -0.001 0.000 0.274 206 N C -1.216 174.154 175.510 -0.233 0.000 0.987 206 N CA -0.526 52.386 53.050 -0.231 0.000 0.912 206 N CB 1.862 40.261 38.487 -0.147 0.000 1.177 206 N HN 0.635 nan 8.380 nan 0.000 0.490 207 V N 2.295 122.093 119.914 -0.195 0.000 2.378 207 V HA 0.400 4.520 4.120 -0.001 0.000 0.288 207 V C -0.647 175.367 176.094 -0.133 0.000 1.016 207 V CA -0.859 61.332 62.300 -0.183 0.000 0.840 207 V CB 1.104 32.806 31.823 -0.202 0.000 0.994 207 V HN 0.654 nan 8.190 nan 0.000 0.431 208 N N 2.714 121.346 118.700 -0.114 0.000 2.392 208 N HA 0.402 5.141 4.740 -0.001 0.000 0.283 208 N C -0.778 174.710 175.510 -0.037 0.000 1.003 208 N CA -0.387 52.620 53.050 -0.071 0.000 0.892 208 N CB 1.290 39.737 38.487 -0.067 0.000 1.193 208 N HN 0.801 nan 8.380 nan 0.000 0.487 209 H N 2.122 121.106 119.070 -0.143 0.000 2.953 209 H HA 0.190 4.746 4.556 -0.001 0.000 0.290 209 H C 0.294 175.570 175.328 -0.088 0.000 1.113 209 H CA -0.274 55.685 56.048 -0.147 0.000 1.454 209 H CB 0.818 30.483 29.762 -0.162 0.000 1.525 209 H HN 0.446 nan 8.280 nan 0.000 0.505 210 K N 3.074 123.311 120.400 -0.272 0.000 2.032 210 K HA -0.080 4.240 4.320 -0.001 0.000 0.209 210 K C -0.976 175.445 176.600 -0.298 0.000 1.048 210 K CA 1.285 57.435 56.287 -0.229 0.000 0.927 210 K CB -0.592 31.810 32.500 -0.163 0.000 0.712 210 K HN 0.458 nan 8.250 nan 0.000 0.441 211 P HA -0.168 nan 4.420 nan 0.000 0.217 211 P C 0.976 178.155 177.300 -0.201 0.000 1.148 211 P CA 1.600 64.489 63.100 -0.351 0.000 0.828 211 P CB 0.039 31.477 31.700 -0.437 0.000 0.783 212 S N -3.535 112.049 115.700 -0.193 0.000 2.568 212 S HA 0.182 4.651 4.470 -0.001 0.000 0.232 212 S C 0.620 175.221 174.600 0.002 0.000 0.975 212 S CA -0.371 57.840 58.200 0.019 0.000 0.949 212 S CB -1.020 62.307 63.200 0.211 0.000 0.829 212 S HN -0.061 nan 8.310 nan 0.000 0.479 213 N N 1.742 120.410 118.700 -0.053 0.000 2.699 213 N HA -0.131 4.609 4.740 -0.001 0.000 0.256 213 N C -1.139 174.362 175.510 -0.014 0.000 0.993 213 N CA 1.015 54.041 53.050 -0.040 0.000 0.759 213 N CB -1.589 36.881 38.487 -0.028 0.000 0.906 213 N HN 0.577 nan 8.380 nan 0.000 0.541 214 T N 1.242 115.798 114.554 0.003 0.000 2.797 214 T HA 0.470 4.819 4.350 -0.001 0.000 0.279 214 T C 0.211 174.903 174.700 -0.013 0.000 0.991 214 T CA -0.457 61.651 62.100 0.013 0.000 0.979 214 T CB 1.623 70.526 68.868 0.058 0.000 0.943 214 T HN 0.070 nan 8.240 nan 0.000 0.444 215 K N 2.543 122.925 120.400 -0.031 0.000 2.640 215 K HA 0.573 4.893 4.320 -0.001 0.000 0.245 215 K C -1.527 175.038 176.600 -0.059 0.000 0.962 215 K CA -0.522 55.736 56.287 -0.049 0.000 0.896 215 K CB 1.817 34.291 32.500 -0.043 0.000 1.147 215 K HN 0.309 nan 8.250 nan 0.000 0.445 216 V N 2.769 122.633 119.914 -0.083 0.000 2.487 216 V HA 0.264 4.384 4.120 -0.001 0.000 0.298 216 V C -0.864 175.164 176.094 -0.111 0.000 1.028 216 V CA -0.936 61.307 62.300 -0.094 0.000 0.860 216 V CB 1.905 33.659 31.823 -0.115 0.000 0.991 216 V HN 0.650 nan 8.190 nan 0.000 0.427 217 D N 3.431 123.776 120.400 -0.092 0.000 2.177 217 D HA 0.592 5.232 4.640 -0.001 0.000 0.247 217 D C -0.286 175.961 176.300 -0.088 0.000 1.063 217 D CA -0.330 53.613 54.000 -0.096 0.000 0.867 217 D CB 1.624 42.387 40.800 -0.062 0.000 1.168 217 D HN 0.413 nan 8.370 nan 0.000 0.445 218 K N 1.305 121.644 120.400 -0.102 0.000 2.507 218 K HA 0.257 4.577 4.320 -0.001 0.000 0.252 218 K C -0.919 175.675 176.600 -0.009 0.000 0.943 218 K CA -0.766 55.485 56.287 -0.060 0.000 0.808 218 K CB 1.118 33.571 32.500 -0.078 0.000 1.142 218 K HN 0.137 nan 8.250 nan 0.000 0.426 219 K N 3.231 123.650 120.400 0.033 0.000 2.339 219 K HA 0.236 4.555 4.320 -0.001 0.000 0.286 219 K C -0.976 175.701 176.600 0.128 0.000 1.050 219 K CA -0.454 55.883 56.287 0.084 0.000 0.956 219 K CB 0.716 33.254 32.500 0.065 0.000 0.990 219 K HN 0.358 nan 8.250 nan 0.000 0.475 220 V N 6.230 126.270 119.914 0.211 0.000 2.311 220 V HA 0.174 4.293 4.120 -0.001 0.000 0.275 220 V C -0.207 176.013 176.094 0.210 0.000 1.022 220 V CA -0.586 61.851 62.300 0.229 0.000 0.830 220 V CB 0.910 32.935 31.823 0.337 0.000 1.012 220 V HN 0.856 nan 8.190 nan 0.000 0.452 221 E N 5.260 125.549 120.200 0.148 0.000 2.263 221 E HA 0.695 5.044 4.350 -0.001 0.000 0.264 221 E C -2.809 173.850 176.600 0.099 0.000 0.923 221 E CA -2.230 54.245 56.400 0.126 0.000 0.802 221 E CB 1.511 31.268 29.700 0.095 0.000 1.228 221 E HN 0.320 nan 8.360 nan 0.000 0.417 222 P HA 0.000 nan 4.420 nan 0.000 0.216 222 P CA 0.000 63.137 63.100 0.062 0.000 0.800 222 P CB 0.000 31.734 31.700 0.057 0.000 0.726